5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid

C16H12Br3NO7S — CID 170026179

IUPAC5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESNOC(c1cc(C(=O)O)cc(C(=O)O)c1)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C16H12Br3NO7S/c17-16(18,19)28(25,26)12-3-1-2-8(7-12)13(27-20)9-4-10(14(21)22)6-11(5-9)15(23)24/h1-7,13H,20H2,(H,21,22)(H,23,24)
InChIKeyAUOLYABMPATFDF-UHFFFAOYSA-N
MW602.05 g/mol
LogP3.63
Rot. Bonds6

About 5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid

5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 170026179) has the molecular formula C16H12Br3NO7S and a molecular weight of 602.05 g/mol. Its IUPAC name is 5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID170026179
Molecular FormulaC16H12Br3NO7S
Molecular Weight602.05 g/mol
Exact Mass598.79
IUPAC Name5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESNOC(c1cc(C(=O)O)cc(C(=O)O)c1)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C16H12Br3NO7S/c17-16(18,19)28(25,26)12-3-1-2-8(7-12)13(27-20)9-4-10(14(21)22)6-11(5-9)15(23)24/h1-7,13H,20H2,(H,21,22)(H,23,24)
InChIKeyAUOLYABMPATFDF-UHFFFAOYSA-N
XLogP3.63
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.05
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid (CID 170026179) is 5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid is NOC(c1cc(C(=O)O)cc(C(=O)O)c1)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.
What is the InChIKey of 5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is AUOLYABMPATFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br3NO7S/c17-16(18,19)28(25,26)12-3-1-2-8(7-12)13(27-20)9-4-10(14(21)22)6-11(5-9)15(23)24/h1-7,13H,20H2,(H,21,22)(H,23,24).
What are the key properties of 5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid?
5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 602.05 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 170026179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).